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PUBCHEM-ZINC06452211

 MMsINC code: MMs03741023
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   S1C(C)C(=O)N=C1NC(=O)CSc1ncc(cn1)C
InChI:   InChI=1/C11H12N4O2S2/c1-6-3-12-10(13-4-6)18-5-8(16)14-11-15-9(17)7(2)19-11/h3-4,7H,5H2,1-2H3,(H,14,15,16,17)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -4.6372  SlogP: 1.01122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141671  Sterimol/B1: 2.97249  Sterimol/B2: 3.04279  Sterimol/B3: 3.05254
  Sterimol/B4: 4.52574  Sterimol/L: 18.0632 
 
 Surface and Volume Properties
  Accessible surface: 523.626  Positive charged surface: 320.484  Negative charged surface: 203.143  Volume: 252.625
  Hydrophobic surface: 277.942  Hydrophilic surface: 245.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.